
 CHEMBL375640

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.7002   -0.8898   -0.0865 C   0  0  0  0  0
    2.4448   -0.0018   -0.9241 O   0  0  0  0  0
    3.2231    0.8498   -0.1825 C   0  0  0  0  0
    2.7335    2.1125    0.1700 C   0  0  0  0  0
    3.4987    3.0061    0.9465 C   0  0  0  0  0
    3.0597    4.2783    1.3932 C   0  0  0  0  0
    3.8969    5.1006    2.1471 C   0  0  0  0  0
    5.1732    4.6641    2.4713 C   0  0  0  0  0
    5.6041    3.4080    2.0403 C   0  0  0  0  0
    4.7916    2.5724    1.2852 C   0  0  0  0  0
    5.2880    1.3815    0.9060 N   0  0  0  0  0
    4.5310    0.5293    0.1651 C   0  0  0  0  0
    5.2202   -0.7246   -0.2204 C   0  0  0  0  0
    6.1625   -1.3125    0.6424 C   0  0  0  0  0
    6.8179   -2.4890    0.2905 C   0  0  0  0  0
    6.5606   -3.1205   -0.9185 C   0  0  0  0  0
    5.6440   -2.5567   -1.7979 C   0  0  0  0  0
    4.9913   -1.3673   -1.4549 C   0  0  0  0  0
    7.7099   -3.0242    1.1348 F   0  0  0  0  0
    1.3695    2.4422   -0.2687 C   0  0  0  0  0
    0.4338    2.3089    0.5134 O   0  0  0  0  0
    1.1864    2.7521   -1.6116 N   0  0  0  0  0
    1.7647    4.0050   -2.0586 N   0  0  0  0  0
    2.9522    3.9804   -2.8622 C   0  0  0  0  0
    3.4899    5.1347   -3.4497 C   0  0  0  0  0
    4.6715    5.0902   -4.2022 C   0  0  0  0  0
    5.3494    3.8895   -4.3741 C   0  0  0  0  0
    4.8230    2.7263   -3.8278 C   0  0  0  0  0
    3.6239    2.7710   -3.1065 C   0  0  0  0  0
    1.0572    5.1671   -1.6876 C   0  0  0  0  0
    1.4307    6.3282   -1.7950 O   0  0  0  0  0
   -0.1525    4.8398   -1.1317 O   0  0  0  0  0
   -0.8648    5.9107   -0.5133 C   0  0  0  0  0
    1.6828   -1.8694   -0.5735 H   0  0  0  0  0
    0.6704   -0.5299   -0.0074 H   0  0  0  0  0
    2.1281   -1.0108    0.9150 H   0  0  0  0  0
    2.0588    4.6359    1.1634 H   0  0  0  0  0
    3.5518    6.0772    2.4797 H   0  0  0  0  0
    5.8386    5.2936    3.0569 H   0  0  0  0  0
    6.6061    3.0720    2.2985 H   0  0  0  0  0
    6.3978   -0.8533    1.5999 H   0  0  0  0  0
    7.0818   -4.0381   -1.1686 H   0  0  0  0  0
    5.4370   -3.0331   -2.7526 H   0  0  0  0  0
    4.3009   -0.9409   -2.1808 H   0  0  0  0  0
    0.1851    2.7793   -1.8021 H   0  0  0  0  0
    3.0095    6.1036   -3.3596 H   0  0  0  0  0
    5.0608    6.0024   -4.6483 H   0  0  0  0  0
    6.2768    3.8594   -4.9394 H   0  0  0  0  0
    5.3408    1.7795   -3.9611 H   0  0  0  0  0
    3.2337    1.8296   -2.7373 H   0  0  0  0  0
   -1.8974    5.5835   -0.3621 H   0  0  0  0  0
   -0.8765    6.8102   -1.1346 H   0  0  0  0  0
   -0.4214    6.1189    0.4644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 51  1  0  0  0
 33 52  1  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375640

>  <PubChem CID>
44419718

>  <Formula>
C25H20FN3O4

>  <Molecular Weight>
445.450000

>  <IUPAC Name>
methyl N-[[2-(3-fluorophenyl)-3-methoxyquinoline-4-carbonyl]amino]-N-phenylcarbamate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C2=CC=CC=C2N=C1C3=CC(=CC=C3)F)C(=O)NN(C4=CC=CC=C4)C(=O)OC

>  <Isomeric SMILES>
COC1=C(C2=CC=CC=C2N=C1C3=CC(=CC=C3)F)C(=O)NN(C4=CC=CC=C4)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C25H20FN3O4/c1-32-23-21(24(30)28-29(25(31)33-2)18-11-4-3-5-12-18)19-13-6-7-14-20(19)27-22(23)16-9-8-10-17(26)15-16/h3-15H,1-2H3,(H,28,30)

>  <InChI Key>
BBMXKKUPRMCNMD-UHFFFAOYSA-N

